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==1.7A resolution structure of a firefly luciferase-Aspulvinone J inhibitor complex==
==1.7A resolution structure of a firefly luciferase-Aspulvinone J inhibitor complex==
<StructureSection load='3rix' size='340' side='right' caption='[[3rix]], [[Resolution|resolution]] 1.70&Aring;' scene=''>
<StructureSection load='3rix' size='340' side='right'caption='[[3rix]], [[Resolution|resolution]] 1.70&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[3rix]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Photinus_pyralis Photinus pyralis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3RIX OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3RIX FirstGlance]. <br>
<table><tr><td colspan='2'>[[3rix]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Photinus_pyralis Photinus pyralis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3RIX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3RIX FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=923:(5Z)-4-HYDROXY-3-[(2R)-2-(2-HYDROXYPROPAN-2-YL)-2,3-DIHYDRO-1-BENZOFURAN-5-YL]-5-{[(2R)-2-(2-HYDROXYPROPAN-2-YL)-2,3-DIHYDRO-1-BENZOFURAN-5-YL]METHYLIDENE}FURAN-2(5H)-ONE'>923</scene></td></tr>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.7&#8491;</td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Photinus-luciferin_4-monooxygenase_(ATP-hydrolyzing) Photinus-luciferin 4-monooxygenase (ATP-hydrolyzing)], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.13.12.7 1.13.12.7] </span></td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=923:(5Z)-4-HYDROXY-3-[(2R)-2-(2-HYDROXYPROPAN-2-YL)-2,3-DIHYDRO-1-BENZOFURAN-5-YL]-5-{[(2R)-2-(2-HYDROXYPROPAN-2-YL)-2,3-DIHYDRO-1-BENZOFURAN-5-YL]METHYLIDENE}FURAN-2(5H)-ONE'>923</scene></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3rix FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3rix OCA], [http://pdbe.org/3rix PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3rix RCSB], [http://www.ebi.ac.uk/pdbsum/3rix PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3rix ProSAT]</span></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3rix FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3rix OCA], [https://pdbe.org/3rix PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3rix RCSB], [https://www.ebi.ac.uk/pdbsum/3rix PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3rix ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
[[http://www.uniprot.org/uniprot/LUCI_PHOPY LUCI_PHOPY]] Produces green light with a wavelength of 562 nm.
[https://www.uniprot.org/uniprot/LUCI_PHOPY LUCI_PHOPY] Produces green light with a wavelength of 562 nm.
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
The chemical diversity of nature has tremendous potential for the discovery of molecular probes and medicinal agents. However, sensitivity of HTS assays to interfering components of crude extracts derived from plants, and macro- and microorganisms has curtailed their use in lead discovery. Here, we describe a process for leveraging the concentration-response curves obtained from quantitative HTS to improve the initial selection of "actives" from a library of partially fractionated natural product extracts derived from marine actinomycetes and fungi. By using pharmacological activity, the first-pass CRC paradigm improves the probability that labor-intensive subsequent steps of reculturing, extraction, and bioassay-guided isolation of active component(s) target the most promising strains and growth conditions. We illustrate how this process identified a family of fungal metabolites as potent inhibitors of firefly luciferase, subsequently resolved in molecular detail by X-ray crystallography.


Titration-based screening for evaluation of natural product extracts: identification of an aspulvinone family of luciferase inhibitors.,Cruz PG, Auld DS, Schultz PJ, Lovell S, Battaile KP, MacArthur R, Shen M, Tamayo-Castillo G, Inglese J, Sherman DH Chem Biol. 2011 Nov 23;18(11):1442-52. PMID:22118678<ref>PMID:22118678</ref>
==See Also==
 
*[[Luciferase 3D structures|Luciferase 3D structures]]
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 3rix" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Large Structures]]
[[Category: Photinus pyralis]]
[[Category: Photinus pyralis]]
[[Category: Auld, D S]]
[[Category: Auld DS]]
[[Category: Battaile, K P]]
[[Category: Battaile KP]]
[[Category: Inglese, J]]
[[Category: Inglese J]]
[[Category: Lopez, P C]]
[[Category: Lopez PC]]
[[Category: Lovell, S]]
[[Category: Lovell S]]
[[Category: MacArthur, R]]
[[Category: MacArthur R]]
[[Category: Schultz, P J]]
[[Category: Schultz PJ]]
[[Category: Shen, M]]
[[Category: Shen M]]
[[Category: Sherman, D H]]
[[Category: Sherman DH]]
[[Category: Tamayo, G]]
[[Category: Tamayo G]]
[[Category: Aspulvinone]]
[[Category: Luminescence]]
[[Category: Monooxygenase]]
[[Category: Natural product extract]]
[[Category: Oxidoreductase]]
[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
[[Category: Photoprotein]]

Latest revision as of 12:25, 14 March 2024

1.7A resolution structure of a firefly luciferase-Aspulvinone J inhibitor complex

3rix, resolution 1.70Å

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